5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H21ClN2O5 — CID 4284559

IUPAC5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(OCCOc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)ccc1Cl
InChIInChI=1S/C22H21ClN2O5/c1-14-11-17(7-8-19(14)23)30-10-9-29-16-6-4-5-15(12-16)13-18-20(26)24(2)22(28)25(3)21(18)27/h4-8,11-13H,9-10H2,1-3H3
InChIKeyPKQXGMXBJNKNAF-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.54
Rot. Bonds6

About 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 4284559) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID4284559
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(OCCOc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)ccc1Cl
InChIInChI=1S/C22H21ClN2O5/c1-14-11-17(7-8-19(14)23)30-10-9-29-16-6-4-5-15(12-16)13-18-20(26)24(2)22(28)25(3)21(18)27/h4-8,11-13H,9-10H2,1-3H3
InChIKeyPKQXGMXBJNKNAF-UHFFFAOYSA-N
XLogP3.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4031810
1,3-dimethyl-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2285821
1,3-dimethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 27112367
4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5027561
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2277579
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756
5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3266893
(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198692
5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907348
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 4284559) is 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1cc(OCCOc2cccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2)ccc1Cl.
What is the InChIKey of 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PKQXGMXBJNKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-14-11-17(7-8-19(14)23)30-10-9-29-16-6-4-5-15(12-16)13-18-20(26)24(2)22(28)25(3)21(18)27/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 428.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4284559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).